1-methyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]azepane-2-carboxamide

• ChemBase编号: 391193
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1c(onc1CCNC(=O)C1N(C)CCCCC1)c1ccccc1
• Canonical SMILES: CN1CCCCCC1C(=O)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C18H24N4O2/c1-22-13-7-3-6-10-15(22)17(23)19-12-11-16-20-18(24-21-16)14-8-4-2-5-9-14/h2,4-5,8-9,15H,3,6-7,10-13H2,1H3,(H,19,23)
• InChIKey: CHKGSPGALBTFCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]azepane-2-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]azepane-2-carboxamide
• 别名: 1-methyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.27851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20343097
• LogD (pH = 7.4): 1.990614
• Log P: 2.7962403
• 摩尔折射率: 103.8203 cm^3
• 极化性: 36.1361 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.51
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5